Zinc in PDB 1pwp: Crystal Structure of the Anthrax Lethal Factor Complexed with Small Molecule Inhibitor Nsc 12155

All present enzymatic activity of Crystal Structure of the Anthrax Lethal Factor Complexed with Small Molecule Inhibitor Nsc 12155:
3.4.24.83;

The structure of Crystal Structure of the Anthrax Lethal Factor Complexed with Small Molecule Inhibitor Nsc 12155, PDB code: 1pwp was solved by T.Y.Wong, R.Schwarzenbacher, R.C.Liddington, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	23.83 / 2.90
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	96.700, 137.400, 98.300, 90.00, 98.00, 90.00
R / Rfree (%)	22.3 / 27.4

The binding sites of Zinc atom in the Crystal Structure of the Anthrax Lethal Factor Complexed with Small Molecule Inhibitor Nsc 12155 (pdb code 1pwp). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Crystal Structure of the Anthrax Lethal Factor Complexed with Small Molecule Inhibitor Nsc 12155, PDB code: 1pwp:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Crystal Structure of the Anthrax Lethal Factor Complexed with Small Molecule Inhibitor Nsc 12155


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of the Anthrax Lethal Factor Complexed with Small Molecule Inhibitor Nsc 12155 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn9001 b:37.8 occ:1.00 OE1 A:GLU735 2.1 50.7 1.0 NE2 A:HIS690 2.1 36.4 1.0 NE2 A:HIS686 2.3 29.8 1.0 CD A:GLU735 2.7 49.8 1.0 OE2 A:GLU735 2.8 48.8 1.0 CE1 A:HIS690 2.9 35.5 1.0 OH A:TYR728 3.1 64.6 1.0 CD2 A:HIS686 3.2 30.0 1.0 CD2 A:HIS690 3.2 38.4 1.0 CE1 A:HIS686 3.3 30.8 1.0 N15 A:NSC9002 3.3 80.5 1.0 C27 A:NSC9002 3.7 78.0 1.0 C16 A:NSC9002 3.7 79.4 1.0 CZ A:TYR728 4.0 64.2 1.0 C14 A:NSC9002 4.0 81.8 1.0 ND1 A:HIS690 4.1 37.0 1.0 CG A:GLU735 4.2 49.8 1.0 N13 A:NSC9002 4.2 83.6 1.0 CG A:HIS690 4.2 37.7 1.0 CE2 A:TYR728 4.3 63.3 1.0 OE2 A:GLU687 4.3 44.3 1.0 CG A:HIS686 4.4 29.3 1.0 ND1 A:HIS686 4.4 30.1 1.0 OE1 A:GLU687 4.4 44.7 1.0 CB A:ALA738 4.5 39.3 1.0 C26 A:NSC9002 4.6 77.7 1.0 CB A:GLU735 4.7 50.9 1.0 CA A:GLU735 4.7 51.2 1.0 CD A:GLU687 4.7 42.2 1.0 C17 A:NSC9002 4.7 78.6 1.0 O28 A:NSC9002 4.9 80.6 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of the Anthrax Lethal Factor Complexed with Small Molecule Inhibitor Nsc 12155


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Crystal Structure of the Anthrax Lethal Factor Complexed with Small Molecule Inhibitor Nsc 12155 within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn9002 b:27.4 occ:1.00 NE2 B:HIS690 2.2 23.1 1.0 OE1 B:GLU735 2.2 43.9 1.0 NE2 B:HIS686 2.2 24.9 1.0 CD B:GLU735 2.9 43.0 1.0 CD2 B:HIS690 2.9 24.3 1.0 OE2 B:GLU735 3.0 41.6 1.0 CD2 B:HIS686 3.0 25.9 1.0 N15 B:NSC9003 3.0 80.8 1.0 C14 B:NSC9003 3.2 82.5 1.0 OH B:TYR728 3.2 59.2 1.0 C16 B:NSC9003 3.2 79.4 1.0 CE1 B:HIS686 3.3 26.4 1.0 CE1 B:HIS690 3.3 22.7 1.0 C17 B:NSC9003 3.5 79.2 1.0 O28 B:NSC9003 3.5 80.2 1.0 N13 B:NSC9003 3.8 85.1 1.0 C27 B:NSC9003 3.9 78.1 1.0 CZ B:TYR728 4.2 58.1 1.0 CG B:HIS690 4.2 25.2 1.0 OE1 B:GLU687 4.2 30.0 1.0 CG B:HIS686 4.2 26.7 1.0 ND1 B:HIS690 4.3 24.2 1.0 ND1 B:HIS686 4.3 27.9 1.0 CE2 B:TYR728 4.4 57.5 1.0 CG B:GLU735 4.4 40.5 1.0 C18 B:NSC9003 4.4 78.5 1.0 OE2 B:GLU687 4.5 32.3 1.0 CB B:ALA738 4.6 31.6 1.0 C11 B:NSC9003 4.6 87.3 1.0 CD B:GLU687 4.7 29.4 1.0 C26 B:NSC9003 4.7 77.7 1.0 CA B:GLU735 4.8 38.4 1.0 C19 B:NSC9003 4.9 77.3 1.0 CB B:GLU735 5.0 39.4 1.0

R.G.Panchal, A.R.Hermone, T.L.Nguyen, T.Y.Wong, R.Schwarzenbacher, J.Schmidt, D.Lane, C.Mcgrath, B.E.Turk, J.Burnett, M.J.Aman, S.Little, E.A.Sausville, D.W.Zaharevitz, L.C.Cantley, R.C.Liddington, R.Gussio, S.Bavari. Identification of Small Molecule Inhibitors of Anthrax Lethal Factor. Nat.Struct.Mol.Biol. V. 11 67 2004.
ISSN: ISSN 1545-9993
PubMed: 14718925
DOI: 10.1038/NSMB711